IUPAC Name: 2-Methylpropyl hexanoate
CAS: 105-79-3
EINECS: 203-332-6
Following is the Molecular Structure of Isobutyl hexanoate (105-79-3):

SMILES: O=C(OCC(C)C)CCCCC
InChI: InChI=1/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
InChIKey: UXUPPWPIGVTVQI-UHFFFAOYAE
Std.InChI: InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
Std.InChIKey: UXUPPWPIGVTVQI-UHFFFAOYSA-N
Molecular Formula: C₁₀H₂₀O₂
Molecular Weight: 172.26
Boiling Point: 348-350℃(lit.)
Flash Point: 76.1℃
Molar Volume: 197.4cm³
Density: 0.856g/cm³
Molar Refractivity: 50.11cm³
Surface Tension: 27.4dyne/cm
Polarizability: 19.86 10^-24cm³
Enthalpy of Vaporization: 43.19kJ/mol
Vapour Pressure: 0.413mmHg at 25℃
Refractive Index: n20/D 1.414(lit.)

 Isobutyl hexanoate (105-79-3) can be used to make other chemicals. Isobutyl hexanoate (105-79-3) is an allowed food spice by GB 2760-97.It can be used for the production of apple,pear,jackfruit,glazed fruit,ice cream,tropical fruit and cocoa essence.

 Isobutyl hexanoate (105-79-3) can be produced from Caproic acid and Isobutyl alcohol by direct esterification.

Reported in EPA TSCA Inventory.

WGK Germany: 2
RTECS: MO8389000
A skin irritant.When heated to decomposition it emits acrid smoke and fumes.Inhalation or contact with this material may irritate or burn skin and eyes.Fire may produce irritating,corrosive and/or toxic gases.Vapors may cause dizziness or suffocation.Runoff from fire control or dilution water may cause pollution.

 Isobutyl hexanoate (105-79-3),which also can be called for Hexanoicacid , 2-Methylpropylester ; Isobutylcaproate (Combustible liquid,n.o.s.) ; Hexanoic acid isobutyl ester ; Isobutyl caproate ; Isobutyl hexanoate ; Isobutyl N-hexanoate ; FEMA 2202 ; Butyl iso,caproate . Isobutyl hexanoate (105-79-3) is a liquid and it's insoluble in water and less dense than water.It's soluble in Ethanol (1:2,80% Ethanol ;1:1,90% Ethanol ).Contact may irritate skin,eyes and mucous membranes.May be toxic by ingestion,inhalation or skin absorption. Isobutyl hexanoate (105-79-3) is an ester.Esters react with acids to liberate heat along with alcohols and acids.Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products.Heat is also generated by the interaction of esters with caustic solutions.Flammable Hydrogen is generated by mixing esters with alkali metals and hydrides. Isobutyl hexanoate (105-79-3) should be kept in a cool,dry,dark location in a tightly sealed container or cylinder.Keep away from incompatible materials,ignition sources and untrained individuals.Secure and label area.Protect containers/cylinders from physical damage.